(2S,4S,5S)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride

• ChemBase ID: 160412
• Molecular Formular: C12H18ClNO6
• Molecular Mass: 307.72742
• Monoisotopic Mass: 307.08226498
• SMILES: [C@@H]1([C@@H](C([C@@H](OC1CO)Oc1ccc(cc1)N)O)O)O.Cl
• Canonical SMILES: OCC1O[C@@H](Oc2ccc(cc2)N)C([C@H]([C@@H]1O)O)O.Cl
• InChI: InChI=1S/C12H17NO6.ClH/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12;/h1-4,8-12,14-17H,5,13H2;1H/t8?,9-,10+,11?,12-;/m1./s1
• InChIKey: FNHHYVPLSLTGMP-MJSMDPLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5S)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• IUPAC Traditional name: (2S,4S,5S)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol hydrochloride
• Synonyms: 4-Aminophenyl β-D-Mannopyranoside Hydrochloride

Database IDs

• CAS Number: 210049-18-6
• PubChem SID: 162254547
• PubChem CID: 46780338

CALCULATED PROPERTIES

• Acid pKa: 12.200142
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.4968417
• LogD (pH = 7.4): -1.4282696
• Log P: -1.4273136
• Molar Refractivity: 64.8837 cm^3
• Polarizability: 25.775139 Å^3
• Polar Surface Area: 125.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Brown Powder
• Melting Point: 146-148°C

Safety Information

• Storage Condition: -20°C Freezer